1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

C12H21F3N2O2 — CID 64759455

IUPAC1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCN(C)CCNC1(C(=O)O)CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-17(2)7-6-16-11(10(18)19)5-3-4-9(8-11)12(13,14)15/h9,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyFXNXSGJRNLIJSG-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.71
Rot. Bonds5

About 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 64759455) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID64759455
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCN(C)CCNC1(C(=O)O)CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H21F3N2O2/c1-17(2)7-6-16-11(10(18)19)5-3-4-9(8-11)12(13,14)15/h9,16H,3-8H2,1-2H3,(H,18,19)
InChIKeyFXNXSGJRNLIJSG-UHFFFAOYSA-N
XLogP1.71
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64759457
1-[2-(dimethylamino)ethylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61001659
methyl 1-[2-(dimethylamino)ethylamino]-3-methylcyclohexane-1-carboxylate
CID 54895132
methyl 1-(ethylamino)-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64757218
1-[2-(dimethylamino)ethylamino]-3-propan-2-ylcyclohexane-1-carboxamide
CID 107449317
1-[2-(dimethylamino)ethylamino]cyclobutane-1-carboxamide
CID 60996759
1-(3-methylanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758435
3-[2-(dimethylamino)ethylamino]-5-methylthiolane-3-carboxylic acid
CID 79949888
1-(4-bromoanilino)-3-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 64758848
1-[2-(diethylamino)ethylamino]-3-propan-2-ylcyclohexane-1-carboxylic acid
CID 107449379
1-[2-(diethylamino)ethylamino]-3-methoxycyclohexane-1-carboxylic acid
CID 106873019
methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate
CID 65085158

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 64759455) is 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is CN(C)CCNC1(C(=O)O)CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is FXNXSGJRNLIJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-17(2)7-6-16-11(10(18)19)5-3-4-9(8-11)12(13,14)15/h9,16H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 282.31 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64759455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).